GENERAL INFO

Title: 000290556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17N5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -702.198210430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3368 3.3405 -0.1784 3.6025

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5491 -95.1862 -96.9465 -9.9336 3.3518 -2.5174

JOB |

Energies

Energy Value Units
SCF Done: -702.198199634 Eh
Zero-point correction 0.274514 Eh
Thermal correction to Energy 0.290864 Eh
Thermal correction to Enthalpy 0.291808 Eh
Thermal correction to Gibbs Free Energy 0.229126 Eh
Sum of electronic and zero-point Energies -701.923686 Eh
Sum of electronic and thermal Energies -701.907336 Eh
Sum of electronic and thermal Enthalpies -701.906392 Eh
Sum of electronic and thermal Free Energies -701.969074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7041 3.1731 -0.0774 3.6026

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7541 -93.3999 -97.2277 -11.5678 2.3003 -2.7099

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